7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C20H17ClFN5O3S — CID 45262495

IUPAC7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H16FN5O3S.ClH/c21-13-7-11-16(27)12(19(28)29)9-26(20-23-14-3-1-2-4-15(14)30-20)17(11)24-18(13)25-6-5-10(22)8-25;/h1-4,7,9-10H,5-6,8,22H2,(H,28,29);1H
InChIKeyFLLXINXVWDMRSQ-UHFFFAOYSA-N
MW461.91 g/mol
LogP2.79
Rot. Bonds3

About 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45262495) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45262495
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H16FN5O3S.ClH/c21-13-7-11-16(27)12(19(28)29)9-26(20-23-14-3-1-2-4-15(14)30-20)17(11)24-18(13)25-6-5-10(22)8-25;/h1-4,7,9-10H,5-6,8,22H2,(H,28,29);1H
InChIKeyFLLXINXVWDMRSQ-UHFFFAOYSA-N
XLogP2.79
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70285331
7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11134455
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(2-methylpyrazol-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11761360
ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-pyridin-2-yl-1,8-naphthyridine-3-carboxylate
CID 10862218
7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 76965883
ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10938318
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid
CID 67363668
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54124556
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
[1-[6-carboxy-3-fluoro-8-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]azanium chloride
CID 11732657
7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid
CID 10017205

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45262495) is 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc3ccccc3s2)C1.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is FLLXINXVWDMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S.ClH/c21-13-7-11-16(27)12(19(28)29)9-26(20-23-14-3-1-2-4-15(14)30-20)17(11)24-18(13)25-6-5-10(22)8-25;/h1-4,7,9-10H,5-6,8,22H2,(H,28,29);1H.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 461.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-(1,3-benzothiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).